N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H30ClF3N6 — CID 22018690

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018690) has the molecular formula C32H30ClF3N6 and a molecular weight of 591.08 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018690
• Molecular Formula: C32H30ClF3N6
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: FC(F)(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1
• InChI: InChI=1S/C32H30ClF3N6/c33-25-15-24(32(34,35)36)17-39-28(25)18-37-16-21-10-12-22(13-11-21)19-42(20-30-40-26-7-1-2-8-27(26)41-30)29-9-3-5-23-6-4-14-38-31(23)29/h1-2,4,6-8,10-15,17,29,37H,3,5,9,16,18-20H2,(H,40,41)
• InChIKey: QMYPCOMCLRQSPD-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018690) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC(F)(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is QMYPCOMCLRQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6/c33-25-15-24(32(34,35)36)17-39-28(25)18-37-16-21-10-12-22(13-11-21)19-42(20-30-40-26-7-1-2-8-27(26)41-30)29-9-3-5-23-6-4-14-38-31(23)29/h1-2,4,6-8,10-15,17,29,37H,3,5,9,16,18-20H2,(H,40,41).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 591.08 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).